data_global _chemical_name_mineral 'Astrophyllite' loop_ _publ_author_name 'Piilonen P C' 'McDonald A M' 'Lalonde A E' _journal_name_full 'The Canadian Mineralogist' _journal_volume 41 _journal_year 2003 _journal_page_first 27 _journal_page_last 54 _publ_section_title ; Insights into astrophyllite-group minerals II: Crystal chemistry Sample: MSH33a ; _database_code_amcsd 0005818 _chemical_compound_source 'aplite/pegmatite at Mont Saint-Hilaire, Quebec, Canada' _chemical_formula_sum 'Mn2 Fe4.266 Mg.062 (Ti.924 Zr1.076) Si8 K1.74 Na.62 Ca.14 O30 F.5 H8' _cell_length_a 5.418 _cell_length_b 11.933 _cell_length_c 11.742 _cell_angle_alpha 112.962 _cell_angle_beta 94.620 _cell_angle_gamma 103.123 _cell_volume 668.532 _exptl_crystal_density_diffrn 3.234 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Mn(1) 0.85000 0.20625 0.48069 1.00100 0.01210 Fe(2) 0.28070 0.06813 0.48939 0.96000 0.01240 Fe(3) 0.42310 0.35255 0.48621 0.95400 0.01270 Fe(4) 0.00000 0.50000 0.50000 0.43800 0.01040 Mg(4) 0.00000 0.50000 0.50000 0.06200 0.01040 Ti 0.07870 0.08663 0.19725 0.46200 0.01100 Zr 0.07870 0.08663 0.19725 0.53800 0.01100 Si(1) 0.67840 0.27390 0.23250 1.00000 0.01110 Si(2) 0.81400 0.54740 0.25430 1.00000 0.01270 Si(3) 0.37780 0.67440 0.25640 1.00000 0.01300 Si(4) 0.50590 0.93050 0.23630 1.00000 0.01170 K 0.13600 0.27040 0.99560 0.87000 0.05850 Na 0.13600 0.27040 0.99560 0.13000 0.04170 Na 0.50000 0.00000 0.00000 0.36000 0.01660 Ca 0.50000 0.00000 0.00000 0.14000 0.01660 O(1) 0.72600 0.31860 0.38420 1.00000 0.01300 O(2) 0.14670 0.16260 0.37560 1.00000 0.01510 O(3) 0.12750 0.39180 0.59260 1.00000 0.01350 O-H(4) 0.29950 0.46370 0.40270 1.00000 0.01600 O-H(5) 0.99210 0.11700 0.59340 1.00000 0.01600 O(6) 0.56110 0.25780 0.58880 1.00000 0.01330 O(7) 0.57210 0.01360 0.38790 1.00000 0.01290 O(8) 0.07180 0.59080 0.20210 1.00000 0.02690 O(9) 0.25130 0.04190 0.82710 1.00000 0.04470 O(10) 0.42920 0.41420 0.79770 1.00000 0.02740 O(11) 0.13180 0.80580 0.83110 1.00000 0.04610 O(12) 0.26720 0.95700 0.17270 1.00000 0.04630 O(13) 0.26560 0.60560 0.80450 1.00000 0.03140 O(14) 0.57280 0.22080 0.80080 1.00000 0.03470 O(15) 0.38630 0.19330 0.16800 1.00000 0.04310 F(16) 0.00000 0.00000 0.00000 0.50000 0.01900 H(1) 0.20000 0.40700 0.31800 1.00000 0.01500 H(2) 0.86800 0.13900 0.54600 1.00000 0.01500 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mn(1) 0.00810 0.01270 0.01680 0.00350 0.00340 0.00700 Fe(2) 0.00920 0.01270 0.01680 0.00350 0.00450 0.00690 Fe(3) 0.01010 0.01230 0.01790 0.00450 0.00510 0.00730 Fe(4) 0.00770 0.00880 0.01420 0.00190 0.00170 0.00450 Mg(4) 0.00770 0.00880 0.01420 0.00190 0.00170 0.00450 Ti 0.00640 0.01130 0.01680 0.00290 0.00330 0.00690 Zr 0.00640 0.01130 0.01680 0.00290 0.00330 0.00690 Si(1) 0.01190 0.00720 0.01300 0.00120 0.00310 0.00400 Si(2) 0.01180 0.01190 0.01530 0.00340 0.00200 0.00680 Si(3) 0.01150 0.01300 0.01640 0.00430 0.00330 0.00740 Si(4) 0.01090 0.01070 0.01290 0.00170 0.00260 0.00510 K 0.08670 0.05120 0.03010 0.01300 0.00690 0.01370 Na 0.05170 0.04340 0.02470 0.01020 0.00470 0.01130 Na 0.02410 0.01280 0.01120 0.00370 0.00310 0.00410 Ca 0.02410 0.01280 0.01120 0.00370 0.00310 0.00410 O(1) 0.01040 0.01490 0.01210 0.00390 0.00260 0.00380 O(2) 0.00650 0.01850 0.01990 0.00440 0.00250 0.00720 O(3) 0.00830 0.01450 0.01440 0.00180 0.00370 0.00330 O-H(4) 0.01470 0.01040 0.01520 0.00130 0.00160 -0.00110 O-H(5) 0.01730 0.01780 0.01780 0.00720 0.00180 0.01150 O(6) 0.01090 0.01150 0.01560 0.00280 0.00350 0.00370 O(7) 0.01120 0.01180 0.01540 0.00430 0.00220 0.00480 O(8) 0.01950 0.03050 0.02030 -0.00360 0.00490 0.00550 O(9) 0.02880 0.05030 0.01990 -0.02160 0.01530 -0.00530 O(10) 0.03100 0.03390 0.01770 0.01790 0.00250 0.00670 O(11) 0.07760 0.06800 0.02350 0.06440 0.02420 0.02380 O(12) 0.05840 0.04500 0.02270 0.03870 -0.01730 -0.00730 O(13) 0.05750 0.01400 0.02030 0.00130 0.00720 0.00950 O(14) 0.05810 0.02130 0.02290 0.00610 0.00700 0.01040 O(15) 0.03290 0.05030 0.02440 -0.02640 -0.00620 0.01660 F(16) 0.01720 0.02190 0.01930 0.00760 0.00300 0.00890